ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 608118
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(cc1)cccc2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(n1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H30N4O3/c1-3-35-28(33)27-24-19-31(18-22-11-10-21-6-4-5-7-25(21)29-22)16-15-26(24)32(30-27)17-14-20-8-12-23(34-2)13-9-20/h4-13H,3,14-19H2,1-2H3
• InChIKey: ZQRBTQZACPUCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(quinolin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(2-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.074743
• LogD (pH = 7.4): 4.4317665
• Log P: 4.4388885
• 摩尔折射率: 147.046 cm^3
• 极化性: 53.345825 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.86
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6